4BFD

CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND

4BFD の概要

• エントリーDOI: 10.2210/pdb4bfd/pdb
• 関連するPDBエントリー: 4BEK 4BEL 4BFB
• 分子名称: BETA-SECRETASE 1, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, SODIUM ION, ... (5 entities in total)
• 機能のキーワード: hydrolase
• 由来する生物種: HOMO SAPIENS (HUMAN)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 46050.95

構造登録者

Banner, D.W.,Benz, J.,Stihle, M. (登録日: 2013-03-18, 公開日: 2013-06-19, 最終更新日: 2024-11-20)

主引用文献

Woltering, T.J.,Wostl, W.,Hilpert, H.,Rogers-Evans, M.,Pinard, E.,Mayweg, A.,Gobel, M.,Banner, D.W.,Benz, J.,Travagli, M.,Pollastrini, M.,Marconi, G.,Gabellieri, E.,Guba, W.,Mauser, H.,Andreini, M.,Jacobsen, H.,Power, E.,Narquizian, R.
Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23:4239-, 2013

PubMed Abstract: A series of amides bearing a variety of amidine head groups was investigated as BACE1 inhibitors with respect to inhibitory activity in a BACE1 enzyme as well as a cell-based assay. Determination of their basicity as well as their properties as substrates of P-glycoprotein revealed that a 2-amino-1,3-oxazine head group would be a suitable starting point for further development of brain penetrating compounds for potential Alzheimer's disease treatment.

PubMed: 23735744
DOI: 10.1016/J.BMCL.2013.05.003

実験手法

X-RAY DIFFRACTION (2.3 Å)